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	hartrees
Energy at 0K	-49.339663
Energy at 298.15K	-49.346779
Nuclear repulsion energy	97.729231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3400	3053	16.31
2	A	3350	3009	32.45
3	A	3324	2985	31.90
4	A	3321	2982	17.67
5	A	3316	2977	20.82
6	A	3241	2911	25.82
7	A	1629	1463	3.10
8	A	1621	1456	5.28
9	A	1613	1448	4.70
10	A	1559	1400	2.78
11	A	1504	1351	4.20
12	A	1444	1297	5.27
13	A	1376	1236	38.40
14	A	1324	1189	30.44
15	A	1231	1106	1.56
16	A	1183	1062	4.77
17	A	1118	1004	20.01
18	A	986	886	2.64
19	A	935	840	2.09
20	A	810	728	36.76
21	A	733	658	107.18
22	A	430	386	1.27
23	A	374	336	3.05
24	A	300	270	0.56
25	A	264	237	0.30
26	A	221	198	8.10
27	A	115	104	6.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.683	-0.737	0.318
Cl2	-2.300	-0.074	-0.143
H3	-0.673	-1.770	-0.004
H4	-0.611	-0.685	1.398
C5	0.439	0.061	-0.358
H6	0.317	0.030	-1.434
Cl7	1.978	-0.849	-0.020
C8	0.585	1.503	0.141
H9	-0.321	2.064	-0.089
H10	0.750	1.523	1.218
H11	1.428	1.985	-0.350

	C1	Cl2	H3	H4	C5	H6	Cl7	C8	H9	H10	H11
C1		1.8068	1.0822	1.0838	1.5343	2.1581	2.6851	2.5803	2.8535	2.8234	3.5095
Cl2	1.8068		2.3546	2.3660	2.7504	2.9196	4.3492	3.2995	2.9135	3.7014	4.2638
H3	1.0822	2.3546		1.7740	2.1718	2.5032	2.8065	3.5097	3.8513	3.7897	4.3174
H4	1.0838	2.3660	1.7740		2.1777	3.0645	2.9566	2.7923	3.1382	2.5995	3.7872
C5	1.5343	2.7504	2.1718	2.1777		1.0833	1.8199	1.5326	2.1587	2.1718	2.1634
H6	2.1581	2.9196	2.5032	3.0645	1.0833		2.3521	2.1729	2.5205	3.0740	2.4968
Cl7	2.6851	4.3492	2.8065	2.9566	1.8199	2.3521		2.7387	3.7115	2.9442	2.9061
C8	2.5803	3.2995	3.5097	2.7923	1.5326	2.1729	2.7387		1.0895	1.0901	1.0885
H9	2.8535	2.9135	3.8513	3.1382	2.1587	2.5205	3.7115	1.0895		1.7738	1.7702
H10	2.8234	3.7014	3.7897	2.5995	2.1718	3.0740	2.9442	1.0901	1.7738		1.7700
H11	3.5095	4.2638	4.3174	3.7872	2.1634	2.4968	2.9061	1.0885	1.7702	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.872	C1	C5	Cl7	106.048
C1	C5	C8	114.570	Cl2	C1	H3	106.464
Cl2	C1	H4	107.208	Cl2	C1	C5	110.552
H3	C1	H4	109.984	H3	C1	C5	111.033
H4	C1	C5	111.412	C5	C8	H9	109.674
C5	C8	H10	110.673	C5	C8	H11	110.106
H6	C5	Cl7	105.393	H6	C5	C8	111.169
Cl7	C5	C8	109.259	H9	C8	H10	108.939
H9	C8	H11	108.738	H10	C8	H11	108.671

All results from a given calculation for CH₂ClCHClCH₃ (Propane, 1,2-dichloro-)

using model chemistry: HF/CEP-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.184
2	Cl	-0.198
3	H	0.192
4	H	0.166
5	C	-0.037
6	H	0.174
7	Cl	-0.211
8	C	-0.315
9	H	0.137
10	H	0.123
11	H	0.152

	x	y	z	Total
	0.101	0.663	0.169	0.691
CHELPG
AIM
ESP

	x	y	z
x	9.913	-1.377	0.598
y	-1.377	6.706	-0.316
z	0.598	-0.316	5.371

<r²>	137.929
(<r²>)^1/2	11.744

All results from a given calculation for CH2ClCHClCH3 (Propane, 1,2-dichloro-)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CH₂ClCHClCH₃ (Propane, 1,2-dichloro-)